(2E)-3-(4-methoxyphenyl)prop-2-enoyl chloride

• ChemBase ID: 57155
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=O)(/C=C/c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)Cl
• InChI: InChI=1S/C10H9ClO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3/b7-4+
• InChIKey: CGOJOQBYEAVATL-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)prop-2-enoyl chloride
• Synonyms: trans-3-(4-Methoxyphenyl)-acryloyl chloride; trans-4-Methoxycinnamoyl chloride; (2E)-3-(4-Methoxyphenyl)acryloyl chloride; 反式-3-(4-甲氧苯基)-丙烯酰氯; 反式-4-甲氧基肉桂酰氯

Database IDs

• CAS Number: 42996-84-9
• MDL Number: MFCD00039314
• Beilstein Number: 2575435
• PubChem SID: 162061918
• PubChem CID: 10976422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5117447
• LogD (pH = 7.4): 2.5117447
• Log P: 2.5117447
• Molar Refractivity: 53.3816 cm^3
• Polarizability: 20.13312 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34-42/43
• Safety Statements: 22-24-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥97.0% (GC/T)
• Empirical Formula (Hill Notation): C10H9ClO2